============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 4 1.000 -100.815 11.800 40.525 -99.200 -91.000 PHE 18 1.000 -80.903 14.624 29.988 -99.200 -91.000 HIS 19 0.900 -88.656 13.339 31.424 -99.200 -91.000 HIS 43 0.900 -50.204 -0.275 2.641 -99.200 -91.000 PHE 86 1.000 -23.899 0.816 -4.374 -99.200 -91.000 TRP 88 1.040 -18.556 -10.269 -4.924 -99.200 -91.000 TRP6 88 1.020 -20.821 -10.908 -5.375 -99.200 -91.000 HIS 89 0.900 -13.060 -4.875 -6.692 -99.200 -91.000 HIS 90 0.900 -14.543 -7.370 0.143 -99.200 -91.000 PHE 92 1.000 -5.323 -6.373 -1.980 -99.200 -91.000 PHE 101 1.000 4.128 -2.957 -9.786 -99.200 -91.000 PHE 102 1.000 6.478 -4.187 -19.961 -99.200 -91.000 HIS 103 0.900 4.336 3.870 -18.175 -99.200 -91.000 PHE 109 1.000 21.724 7.905 -20.263 -99.200 -91.000 PHE 110 1.000 23.930 3.211 -15.552 -99.200 -91.000 HIS 115 0.900 26.018 -11.513 -16.700 -99.200 -91.000 PHE 117 1.000 28.714 -15.386 -23.731 -99.200 -91.000 PHE 127 1.000 49.432 -10.832 -37.984 -99.200 -91.000 HIS 143 0.900 76.626 -18.430 -41.813 -99.200 -91.000 PHE 147 1.000 77.127 -15.940 -49.492 -99.200 -91.000 HIS 165 0.900 110.174 -24.775 -67.666 -99.200 -91.000 PHE 166 1.000 112.109 -23.136 -75.414 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bafA1 MET 1 HA 0.03 -0.12 0.19 -0.75 4.52 3.86 2bafA1 MET 1 HB2 0.07 0.02 0.13 -0.04 2.15 2.33 2bafA1 MET 1 HB3 0.07 -0.02 0.01 -0.04 2.03 2.05 2bafA1 MET 1 HG2 0.03 -0.00 0.03 -0.04 2.63 2.65 2bafA1 MET 1 HG3 0.03 0.00 0.02 -0.04 2.56 2.58 2bafA1 MET 1 HE3 0.01 0.00 0.01 -0.04 2.10 2.08 2bafA1 GLY 2 H -0.03 0.04 0.03 -0.55 8.43 7.93 2bafA1 GLY 2 HA2 -0.26 -0.10 0.42 -0.51 4.01 3.56 2bafA1 GLY 2 HA3 -0.24 0.08 0.39 -0.51 4.01 3.73 2bafA1 THR 3 H -0.21 0.07 0.12 -0.55 8.28 7.71 2bafA1 THR 3 HA 0.03 0.17 0.47 -0.75 4.39 4.31 2bafA1 THR 3 HB -0.01 0.07 -0.02 -0.04 4.32 4.32 2bafA1 THR 3 HG23 -0.04 -0.00 0.01 -0.04 1.22 1.14 2bafA1 PHE 4 H -0.42 -0.01 -0.06 -0.55 8.34 7.30 2bafA1 PHE 4 HA -0.01 0.01 0.35 -0.75 4.62 4.21 2bafA1 PHE 4 HB2 -0.01 0.11 -0.13 -0.04 3.15 3.08 2bafA1 PHE 4 HB3 -0.01 0.01 0.09 -0.04 3.06 3.11 2bafA1 PHE 4 HD2 -0.01 0.17 -0.13 -0.04 7.28 7.28 2bafA1 PHE 4 HE2 -0.01 0.09 0.00 -0.04 7.38 7.42 2bafA1 PHE 4 HZ -0.01 -0.01 -0.02 -0.04 7.32 7.25 2bafA1 ARG 5 H 0.22 0.13 0.39 -0.55 8.46 8.64 2bafA1 ARG 5 HA 0.05 0.14 0.58 -0.75 4.34 4.37 2bafA1 ARG 5 HB2 0.06 -0.03 0.02 -0.04 1.90 1.90 2bafA1 ARG 5 HB3 0.04 -0.04 0.17 -0.04 1.80 1.93 2bafA1 ARG 5 HG2 0.06 0.18 -0.01 -0.04 1.67 1.86 2bafA1 ARG 5 HG3 0.11 -0.13 -0.55 -0.04 1.67 1.05 2bafA1 ARG 5 HD2 0.03 -0.03 -0.01 -0.04 3.22 3.17 2bafA1 ARG 5 HD3 0.03 -0.00 -0.00 -0.04 3.22 3.20 2bafA1 GLU 6 H 0.10 0.59 0.30 -0.55 8.60 9.05 2bafA1 GLU 6 HA 0.03 -0.12 0.48 -0.75 4.29 3.94 2bafA1 GLU 6 HB2 0.08 0.07 0.19 -0.04 2.09 2.39 2bafA1 GLU 6 HB3 0.05 0.04 0.13 -0.04 1.99 2.16 2bafA1 GLU 6 HG2 0.02 -0.10 0.04 -0.04 2.34 2.26 2bafA1 GLU 6 HG3 0.03 0.07 -0.01 -0.04 2.34 2.39 2bafA1 GLU 7 H 0.02 -0.25 0.26 -0.55 8.60 8.09 2bafA1 GLU 7 HA 0.01 0.17 0.63 -0.75 4.29 4.35 2bafA1 GLU 7 HB2 0.01 -0.09 0.01 -0.04 2.09 1.98 2bafA1 GLU 7 HB3 0.01 -0.02 0.05 -0.04 1.99 1.99 2bafA1 GLU 7 HG2 0.01 0.12 -0.01 -0.04 2.34 2.42 2bafA1 GLU 7 HG3 0.02 0.17 -0.72 -0.04 2.34 1.77 2bafA1 GLY 8 H 0.01 -0.21 0.17 -0.55 8.43 7.85 2bafA1 GLY 8 HA2 0.01 0.12 0.45 -0.51 4.01 4.08 2bafA1 GLY 8 HA3 0.01 0.09 0.37 -0.51 4.01 3.97 2bafA1 SER 9 H 0.01 0.12 0.06 -0.55 8.46 8.10 2bafA1 SER 9 HA 0.00 0.13 0.42 -0.75 4.49 4.29 2bafA1 SER 9 HB2 0.00 0.21 -0.10 -0.04 3.95 4.02 2bafA1 SER 9 HB3 0.00 -0.02 0.01 -0.04 3.93 3.87 2bafA1 VAL 10 H 0.00 0.04 0.09 -0.55 8.24 7.83 2bafA1 VAL 10 HA 0.00 0.09 0.47 -0.75 4.13 3.94 2bafA1 VAL 10 HB 0.00 0.04 0.19 -0.04 2.12 2.31 2bafA1 VAL 10 HG13 0.01 -0.00 0.10 -0.04 0.97 1.04 2bafA1 VAL 10 HG23 0.00 -0.03 0.07 -0.04 0.95 0.95 2bafA1 SER 11 H 0.00 0.79 0.43 -0.55 8.46 9.14 2bafA1 SER 11 HA -0.00 0.07 0.52 -0.75 4.49 4.33 2bafA1 SER 11 HB2 -0.00 -0.09 0.16 -0.04 3.95 3.97 2bafA1 SER 11 HB3 -0.01 0.06 -0.30 -0.04 3.93 3.63 2bafA1 SER 12 H 0.00 0.24 0.17 -0.55 8.46 8.33 2bafA1 SER 12 HA 0.00 0.10 0.59 -0.75 4.49 4.42 2bafA1 SER 12 HB2 0.01 -0.06 -0.08 -0.04 3.95 3.79 2bafA1 SER 12 HB3 0.01 -0.04 0.06 -0.04 3.93 3.92 2bafA1 GLY 13 H 0.00 0.11 0.07 -0.55 8.43 8.06 2bafA1 GLY 13 HA2 0.00 0.01 0.38 -0.51 4.01 3.89 2bafA1 GLY 13 HA3 0.00 0.09 0.33 -0.51 4.01 3.92 2bafA1 THR 14 H -0.00 0.13 0.11 -0.55 8.28 7.97 2bafA1 THR 14 HA -0.01 0.06 0.31 -0.75 4.39 4.00 2bafA1 THR 14 HB -0.01 0.04 0.08 -0.04 4.32 4.39 2bafA1 THR 14 HG23 -0.00 -0.01 0.07 -0.04 1.22 1.24 2bafA1 LYS 15 H -0.02 -0.04 -0.67 -0.55 8.42 7.14 2bafA1 LYS 15 HA -0.02 0.07 0.46 -0.75 4.32 4.07 2bafA1 LYS 15 HB2 -0.03 0.12 -0.30 -0.04 1.87 1.62 2bafA1 LYS 15 HB3 -0.05 -0.07 -0.10 -0.04 1.79 1.53 2bafA1 LYS 15 HG2 -0.06 -0.02 -0.10 -0.04 1.46 1.23 2bafA1 LYS 15 HG3 -0.06 0.06 -0.16 -0.04 1.46 1.26 2bafA1 LYS 15 HD2 -0.03 0.02 0.12 -0.04 1.69 1.76 2bafA1 LYS 15 HD3 -0.03 -0.00 0.03 -0.04 1.68 1.64 2bafA1 LYS 15 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.92 2bafA1 LYS 15 HE3 -0.05 -0.01 -0.01 -0.04 2.99 2.88 2bafA1 GLN 16 H -0.02 0.15 0.08 -0.55 8.47 8.14 2bafA1 GLN 16 HA -0.01 0.01 0.42 -0.75 4.36 4.02 2bafA1 GLN 16 HB2 0.04 0.05 0.18 -0.04 2.15 2.38 2bafA1 GLN 16 HB3 0.08 -0.17 0.07 -0.04 2.02 1.96 2bafA1 GLN 16 HG2 0.03 0.04 0.08 -0.04 2.40 2.50 2bafA1 GLN 16 HG3 0.01 0.05 0.15 -0.04 2.39 2.55 2bafA1 GLN 16 HE21 0.02 0.02 0.07 -0.04 6.97 7.04 2bafA1 GLN 16 HE22 -0.01 0.03 0.05 -0.04 7.69 7.72 2bafA1 GLU 17 H -0.06 0.12 0.24 -0.55 8.60 8.36 2bafA1 GLU 17 HA -0.42 0.10 0.45 -0.75 4.29 3.67 2bafA1 GLU 17 HB2 0.10 -0.03 0.10 -0.04 2.09 2.21 2bafA1 GLU 17 HB3 -0.15 0.02 0.05 -0.04 1.99 1.86 2bafA1 GLU 17 HG2 -0.08 0.02 0.03 -0.04 2.34 2.27 2bafA1 GLU 17 HG3 -0.03 0.05 0.15 -0.04 2.34 2.46 2bafA1 PHE 18 H -0.03 0.03 -0.14 -0.55 8.34 7.65 2bafA1 PHE 18 HA -0.33 0.12 0.49 -0.75 4.62 4.15 2bafA1 PHE 18 HB2 -0.06 0.00 0.02 -0.04 3.15 3.06 2bafA1 PHE 18 HB3 -0.12 -0.01 0.16 -0.04 3.06 3.05 2bafA1 PHE 18 HD2 -0.08 -0.07 -0.09 -0.04 7.28 7.00 2bafA1 PHE 18 HE2 -0.04 -0.06 -0.01 -0.04 7.38 7.23 2bafA1 PHE 18 HZ -0.03 -0.05 0.00 -0.04 7.32 7.20 2bafA1 HIS 19 H -0.05 0.04 -0.13 -0.55 8.41 7.72 2bafA1 HIS 19 HA 0.01 -0.05 0.34 -0.75 4.63 4.18 2bafA1 HIS 19 HB2 0.05 0.31 -0.05 -0.04 3.26 3.53 2bafA1 HIS 19 HB3 0.02 -0.11 0.15 -0.04 3.20 3.22 2bafA1 HIS 19 HD2 -0.02 -0.04 0.02 -0.04 6.97 6.89 2bafA1 HIS 19 HE1 0.01 0.01 -0.04 -0.04 7.75 7.68 2bafA1 THR 20 H 0.12 0.03 0.14 -0.55 8.28 8.02 2bafA1 THR 20 HA 0.06 -0.00 0.34 -0.75 4.39 4.04 2bafA1 THR 20 HB 0.04 0.01 0.13 -0.04 4.32 4.45 2bafA1 THR 20 HG23 0.05 0.01 0.00 -0.04 1.22 1.24 2bafA1 GLY 21 H 0.04 -0.01 0.17 -0.55 8.43 8.09 2bafA1 GLY 21 HA2 0.03 0.06 0.35 -0.51 4.01 3.94 2bafA1 GLY 21 HA3 0.04 0.12 0.36 -0.51 4.01 4.02 2bafA1 LYS 22 H 0.03 0.06 0.11 -0.55 8.42 8.06 2bafA1 LYS 22 HA 0.01 0.08 0.53 -0.75 4.32 4.19 2bafA1 LYS 22 HB2 0.02 0.13 -0.32 -0.04 1.87 1.65 2bafA1 LYS 22 HB3 0.02 -0.05 -0.08 -0.04 1.79 1.64 2bafA1 LYS 22 HG2 0.01 -0.01 -0.21 -0.04 1.46 1.21 2bafA1 LYS 22 HG3 0.01 -0.09 -0.29 -0.04 1.46 1.05 2bafA1 LYS 22 HD2 0.00 -0.01 0.12 -0.04 1.69 1.76 2bafA1 LYS 22 HD3 0.01 0.01 0.02 -0.04 1.68 1.67 2bafA1 LYS 22 HE2 0.00 0.08 0.05 -0.04 2.99 3.08 2bafA1 LYS 22 HE3 0.00 -0.03 0.04 -0.04 2.99 2.96 2bafA1 LEU 23 H 0.01 0.16 0.06 -0.55 8.37 8.05 2bafA1 LEU 23 HA 0.01 0.14 0.66 -0.75 4.35 4.41 2bafA1 LEU 23 HB2 0.01 -0.06 0.16 -0.04 1.64 1.70 2bafA1 LEU 23 HB3 0.01 0.03 0.05 -0.04 1.64 1.68 2bafA1 LEU 23 HG 0.01 -0.02 0.04 -0.04 1.64 1.62 2bafA1 LEU 23 HD13 0.01 0.02 -0.00 -0.04 0.93 0.91 2bafA1 LEU 23 HD23 0.01 -0.00 -0.16 -0.04 0.89 0.70 2bafA1 VAL 24 H 0.01 0.12 0.07 -0.55 8.24 7.89 2bafA1 VAL 24 HA 0.01 0.13 0.86 -0.75 4.13 4.38 2bafA1 VAL 24 HB 0.00 0.07 0.09 -0.04 2.12 2.24 2bafA1 VAL 24 HG13 0.00 -0.00 -0.07 -0.04 0.97 0.87 2bafA1 VAL 24 HG23 0.00 0.01 -0.08 -0.04 0.95 0.84 2bafA1 THR 25 H 0.01 0.15 0.09 -0.55 8.28 7.98 2bafA1 THR 25 HA 0.01 0.16 0.54 -0.75 4.39 4.34 2bafA1 THR 25 HB 0.01 0.03 0.04 -0.04 4.32 4.36 2bafA1 THR 25 HG23 0.01 0.01 -0.08 -0.04 1.22 1.11 2bafA1 THR 26 H 0.00 -0.09 -0.09 -0.55 8.28 7.55 2bafA1 THR 26 HA 0.00 0.07 0.38 -0.75 4.39 4.09 2bafA1 THR 26 HB 0.00 0.04 0.11 -0.04 4.32 4.43 2bafA1 THR 26 HG23 0.00 -0.00 0.07 -0.04 1.22 1.25 2bafA1 LYS 27 H 0.00 -0.01 0.04 -0.55 8.42 7.90 2bafA1 LYS 27 HA 0.00 0.01 0.36 -0.75 4.32 3.94 2bafA1 LYS 27 HB2 0.00 -0.04 0.10 -0.04 1.87 1.90 2bafA1 LYS 27 HB3 0.00 0.01 0.12 -0.04 1.79 1.89 2bafA1 LYS 27 HG2 0.00 -0.07 0.06 -0.04 1.46 1.41 2bafA1 LYS 27 HG3 0.00 0.07 -0.19 -0.04 1.46 1.30 2bafA1 LYS 27 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.62 2bafA1 LYS 27 HD3 0.00 0.03 -0.05 -0.04 1.68 1.62 2bafA1 LYS 27 HE2 0.00 0.00 0.02 -0.04 2.99 2.98 2bafA1 LYS 27 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 2bafA1 GLY 28 H 0.00 -0.21 0.24 -0.55 8.43 7.92 2bafA1 GLY 28 HA2 0.00 0.02 0.25 -0.51 4.01 3.77 2bafA1 GLY 28 HA3 0.00 0.22 0.49 -0.51 4.01 4.21 2bafA1 ASP 29 H -0.00 -0.23 0.23 -0.55 8.40 7.85 2bafA1 ASP 29 HA -0.00 0.01 0.52 -0.75 4.63 4.40 2bafA1 ASP 29 HB2 -0.00 -0.08 0.08 -0.04 2.71 2.67 2bafA1 ASP 29 HB3 -0.00 0.07 0.16 -0.04 2.70 2.89 2bafA1 LYS 30 H -0.00 -0.12 0.34 -0.55 8.42 8.08 2bafA1 LYS 30 HA -0.00 0.15 0.61 -0.75 4.32 4.33 2bafA1 LYS 30 HB2 -0.00 0.02 -0.01 -0.04 1.87 1.84 2bafA1 LYS 30 HB3 -0.00 -0.00 0.16 -0.04 1.79 1.90 2bafA1 LYS 30 HG2 -0.00 0.08 0.01 -0.04 1.46 1.51 2bafA1 LYS 30 HG3 -0.00 0.12 -0.74 -0.04 1.46 0.79 2bafA1 LYS 30 HD2 -0.00 0.01 -0.04 -0.04 1.69 1.61 2bafA1 LYS 30 HD3 -0.00 -0.03 -0.00 -0.04 1.68 1.61 2bafA1 LYS 30 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.89 2bafA1 LYS 30 HE3 -0.00 0.00 -0.09 -0.04 2.99 2.86 2bafA1 GLU 31 H -0.00 -0.42 0.33 -0.55 8.60 7.96 2bafA1 GLU 31 HA -0.00 0.14 0.43 -0.75 4.29 4.10 2bafA1 GLU 31 HB2 -0.00 0.01 0.16 -0.04 2.09 2.21 2bafA1 GLU 31 HB3 -0.00 0.25 0.04 -0.04 1.99 2.23 2bafA1 GLU 31 HG2 -0.00 -0.13 -0.24 -0.04 2.34 1.92 2bafA1 GLU 31 HG3 -0.00 0.01 -0.21 -0.04 2.34 2.10 2bafA1 LEU 32 H -0.00 -0.27 0.27 -0.55 8.37 7.82 2bafA1 LEU 32 HA -0.00 0.19 0.51 -0.75 4.35 4.29 2bafA1 LEU 32 HB2 -0.00 -0.12 0.21 -0.04 1.64 1.68 2bafA1 LEU 32 HB3 -0.00 0.06 0.02 -0.04 1.64 1.68 2bafA1 LEU 32 HG -0.00 0.03 0.09 -0.04 1.64 1.71 2bafA1 LEU 32 HD13 -0.00 0.01 0.03 -0.04 0.93 0.92 2bafA1 LEU 32 HD23 -0.00 0.02 0.10 -0.04 0.89 0.97 2bafA1 LEU 33 H -0.00 -0.06 -0.48 -0.55 8.37 7.28 2bafA1 LEU 33 HA -0.00 0.10 0.35 -0.75 4.35 4.05 2bafA1 LEU 33 HB2 -0.00 0.02 -0.10 -0.04 1.64 1.52 2bafA1 LEU 33 HB3 -0.00 0.03 0.08 -0.04 1.64 1.70 2bafA1 LEU 33 HG -0.00 -0.17 -0.06 -0.04 1.64 1.36 2bafA1 LEU 33 HD13 -0.00 0.02 -0.06 -0.04 0.93 0.85 2bafA1 LEU 33 HD23 -0.00 0.00 -0.09 -0.04 0.89 0.75 2bafA1 ILE 34 H -0.00 0.06 -1.13 -0.55 8.25 6.63 2bafA1 ILE 34 HA -0.00 -0.05 0.28 -0.75 4.18 3.66 2bafA1 ILE 34 HB -0.00 0.09 0.11 -0.04 1.89 2.04 2bafA1 ILE 34 HG12 -0.00 0.19 -0.12 -0.04 1.49 1.51 2bafA1 ILE 34 HG13 -0.00 -0.11 0.11 -0.04 1.21 1.17 2bafA1 ILE 34 HG23 -0.00 0.04 -0.14 -0.04 0.93 0.79 2bafA1 ILE 34 HD13 -0.00 -0.01 0.01 -0.04 0.88 0.83 2bafA1 ASP 35 H -0.01 0.05 0.14 -0.55 8.40 8.04 2bafA1 ASP 35 HA -0.01 0.05 0.47 -0.75 4.63 4.39 2bafA1 ASP 35 HB2 -0.01 0.00 0.16 -0.04 2.71 2.83 2bafA1 ASP 35 HB3 -0.01 -0.09 0.03 -0.04 2.70 2.59 2bafA1 ASN 36 H -0.01 0.12 0.24 -0.55 8.53 8.34 2bafA1 ASN 36 HA -0.00 0.15 0.52 -0.75 4.76 4.67 2bafA1 ASN 36 HB2 -0.00 -0.10 0.18 -0.04 2.88 2.91 2bafA1 ASN 36 HB3 -0.00 0.02 0.04 -0.04 2.79 2.80 2bafA1 ASN 36 HD21 -0.00 -0.03 0.02 -0.04 7.03 6.97 2bafA1 ASN 36 HD22 -0.00 0.03 0.02 -0.04 7.74 7.74 2bafA1 GLU 37 H -0.01 0.03 0.08 -0.55 8.60 8.16 2bafA1 GLU 37 HA -0.00 0.06 0.41 -0.75 4.29 4.01 2bafA1 GLU 37 HB2 -0.02 0.23 0.11 -0.04 2.09 2.37 2bafA1 GLU 37 HB3 -0.01 -0.07 0.14 -0.04 1.99 2.01 2bafA1 GLU 37 HG2 -0.02 -0.03 -0.07 -0.04 2.34 2.18 2bafA1 GLU 37 HG3 -0.03 0.03 -0.01 -0.04 2.34 2.29 2bafA1 LYS 38 H -0.01 -0.16 -0.66 -0.55 8.42 7.03 2bafA1 LYS 38 HA -0.01 -0.05 0.20 -0.75 4.32 3.71 2bafA1 LYS 38 HB2 -0.00 0.20 -0.30 -0.04 1.87 1.72 2bafA1 LYS 38 HB3 -0.00 -0.12 0.03 -0.04 1.79 1.66 2bafA1 LYS 38 HG2 -0.00 -0.06 -0.01 -0.04 1.46 1.34 2bafA1 LYS 38 HG3 -0.00 0.21 -0.34 -0.04 1.46 1.29 2bafA1 LYS 38 HD2 0.00 0.01 -0.08 -0.04 1.69 1.57 2bafA1 LYS 38 HD3 -0.00 -0.08 -0.03 -0.04 1.68 1.53 2bafA1 LYS 38 HE2 -0.00 0.08 0.03 -0.04 2.99 3.06 2bafA1 LYS 38 HE3 -0.00 -0.07 -0.01 -0.04 2.99 2.87 2bafA1 VAL 39 H -0.00 0.09 0.05 -0.55 8.24 7.83 2bafA1 VAL 39 HA -0.01 0.08 0.45 -0.75 4.13 3.90 2bafA1 VAL 39 HB 0.00 0.03 0.15 -0.04 2.12 2.25 2bafA1 VAL 39 HG13 -0.01 -0.01 0.02 -0.04 0.97 0.94 2bafA1 VAL 39 HG23 0.00 -0.00 0.14 -0.04 0.95 1.04 2bafA1 THR 40 H -0.00 0.54 0.04 -0.55 8.28 8.31 2bafA1 THR 40 HA 0.03 0.04 0.49 -0.75 4.39 4.19 2bafA1 THR 40 HB 0.01 0.11 0.10 -0.04 4.32 4.50 2bafA1 THR 40 HG23 0.02 0.00 0.08 -0.04 1.22 1.28 2bafA1 SER 41 H 0.03 0.11 0.13 -0.55 8.46 8.18 2bafA1 SER 41 HA 0.13 -0.03 0.41 -0.75 4.49 4.25 2bafA1 SER 41 HB2 0.04 -0.01 0.15 -0.04 3.95 4.09 2bafA1 SER 41 HB3 0.03 0.04 0.17 -0.04 3.93 4.13 2bafA1 GLY 42 H 0.29 0.08 0.09 -0.55 8.43 8.34 2bafA1 GLY 42 HA2 -0.04 -0.02 0.45 -0.51 4.01 3.90 2bafA1 GLY 42 HA3 -0.15 0.09 0.41 -0.51 4.01 3.85 2bafA1 HIS 43 H 0.05 0.24 0.19 -0.55 8.41 8.35 2bafA1 HIS 43 HA -0.00 0.12 0.64 -0.75 4.63 4.63 2bafA1 HIS 43 HB2 -0.00 -0.03 -0.03 -0.04 3.26 3.16 2bafA1 HIS 43 HB3 -0.00 0.01 0.17 -0.04 3.20 3.33 2bafA1 HIS 43 HD2 -0.00 -0.06 0.10 -0.04 6.97 6.97 2bafA1 HIS 43 HE1 -0.00 0.04 0.00 -0.04 7.75 7.75 2bafA1 THR 44 H 0.10 0.14 0.19 -0.55 8.28 8.16 2bafA1 THR 44 HA 0.03 0.07 0.69 -0.75 4.39 4.43 2bafA1 THR 44 HB 0.02 -0.13 0.13 -0.04 4.32 4.29 2bafA1 THR 44 HG23 0.01 0.02 0.04 -0.04 1.22 1.25 2bafA1 THR 45 H 0.02 -0.09 0.24 -0.55 8.28 7.90 2bafA1 THR 45 HA 0.02 0.30 0.72 -0.75 4.39 4.67 2bafA1 THR 45 HB 0.01 0.02 -0.01 -0.04 4.32 4.30 2bafA1 THR 45 HG23 0.03 0.04 -0.28 -0.04 1.22 0.98 2bafA1 THR 46 H 0.01 0.02 0.20 -0.55 8.28 7.96 2bafA1 THR 46 HA 0.01 0.14 0.41 -0.75 4.39 4.18 2bafA1 THR 46 HB 0.00 0.07 0.07 -0.04 4.32 4.42 2bafA1 THR 46 HG23 0.01 0.00 0.07 -0.04 1.22 1.26 2bafA1 THR 47 H 0.01 -0.15 -0.15 -0.55 8.28 7.44 2bafA1 THR 47 HA 0.01 0.14 0.52 -0.75 4.39 4.29 2bafA1 THR 47 HB 0.01 -0.08 0.10 -0.04 4.32 4.30 2bafA1 THR 47 HG23 0.01 0.02 -0.05 -0.04 1.22 1.15 2bafA1 ARG 48 H 0.01 -0.02 -0.16 -0.55 8.46 7.74 2bafA1 ARG 48 HA 0.00 0.32 0.77 -0.75 4.34 4.68 2bafA1 ARG 48 HB2 0.01 0.06 -0.00 -0.04 1.90 1.92 2bafA1 ARG 48 HB3 0.01 0.02 -0.11 -0.04 1.80 1.67 2bafA1 ARG 48 HG2 0.01 -0.18 -0.05 -0.04 1.67 1.41 2bafA1 ARG 48 HG3 0.01 0.01 -0.16 -0.04 1.67 1.49 2bafA1 ARG 48 HD2 0.01 0.05 -0.10 -0.04 3.22 3.14 2bafA1 ARG 48 HD3 0.01 0.01 -0.09 -0.04 3.22 3.11 2bafA1 ARG 49 H 0.00 0.22 0.18 -0.55 8.46 8.30 2bafA1 ARG 49 HA 0.00 0.07 0.79 -0.75 4.34 4.44 2bafA1 ARG 49 HB2 0.00 0.03 0.04 -0.04 1.90 1.93 2bafA1 ARG 49 HB3 -0.00 -0.03 0.11 -0.04 1.80 1.84 2bafA1 ARG 49 HG2 -0.01 0.12 -0.25 -0.04 1.67 1.49 2bafA1 ARG 49 HG3 -0.00 -0.04 0.02 -0.04 1.67 1.60 2bafA1 ARG 49 HD2 -0.00 0.01 -0.04 -0.04 3.22 3.15 2bafA1 ARG 49 HD3 -0.01 -0.05 -0.07 -0.04 3.22 3.06 2bafA1 SER 50 H -0.01 0.10 0.14 -0.55 8.46 8.15 2bafA1 SER 50 HA -0.01 0.10 0.29 -0.75 4.49 4.11 2bafA1 SER 50 HB2 -0.03 -0.09 0.21 -0.04 3.95 4.00 2bafA1 SER 50 HB3 -0.03 0.05 0.16 -0.04 3.93 4.08 2bafA1 CYS 51 H -0.02 0.06 0.10 -0.55 8.50 8.09 2bafA1 CYS 51 HA -0.02 -0.05 0.35 -0.75 4.58 4.11 2bafA1 CYS 51 HB2 -0.02 0.01 -0.01 -0.04 2.97 2.91 2bafA1 CYS 51 HB3 -0.01 0.16 -0.24 -0.04 2.97 2.84 2bafA1 SER 52 H -0.01 0.07 0.23 -0.55 8.46 8.21 2bafA1 SER 52 HA -0.01 -0.18 0.44 -0.75 4.49 3.98 2bafA1 SER 52 HB2 -0.01 -0.11 0.08 -0.04 3.95 3.87 2bafA1 SER 52 HB3 -0.01 0.08 0.04 -0.04 3.93 4.00 2bafA1 LYS 53 H -0.00 0.33 0.00 -0.55 8.42 8.19 2bafA1 LYS 53 HA -0.00 0.18 0.87 -0.75 4.32 4.61 2bafA1 LYS 53 HB2 -0.00 -0.12 -0.07 -0.04 1.87 1.63 2bafA1 LYS 53 HB3 0.00 0.26 0.13 -0.04 1.79 2.14 2bafA1 LYS 53 HG2 0.00 -0.03 -0.05 -0.04 1.46 1.34 2bafA1 LYS 53 HG3 0.00 -0.06 -0.23 -0.04 1.46 1.13 2bafA1 LYS 53 HD2 0.00 0.03 -0.06 -0.04 1.69 1.61 2bafA1 LYS 53 HD3 -0.00 -0.00 -0.02 -0.04 1.68 1.61 2bafA1 LYS 53 HE2 0.00 -0.02 -0.10 -0.04 2.99 2.84 2bafA1 LYS 53 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.88 2bafA1 VAL 54 H -0.00 0.32 0.10 -0.55 8.24 8.11 2bafA1 VAL 54 HA 0.00 -0.01 1.04 -0.75 4.13 4.41 2bafA1 VAL 54 HB 0.00 -0.17 0.20 -0.04 2.12 2.11 2bafA1 VAL 54 HG13 0.00 0.01 -0.05 -0.04 0.97 0.89 2bafA1 VAL 54 HG23 -0.00 0.05 -0.21 -0.04 0.95 0.75 2bafA1 ILE 55 H 0.00 0.26 0.16 -0.55 8.25 8.12 2bafA1 ILE 55 HA 0.00 0.20 0.98 -0.75 4.18 4.61 2bafA1 ILE 55 HB 0.00 -0.02 -0.07 -0.04 1.89 1.75 2bafA1 ILE 55 HG12 0.00 -0.02 -0.22 -0.04 1.49 1.21 2bafA1 ILE 55 HG13 0.00 0.03 -0.02 -0.04 1.21 1.18 2bafA1 ILE 55 HG23 0.00 -0.01 0.06 -0.04 0.93 0.94 2bafA1 ILE 55 HD13 0.00 -0.01 -0.05 -0.04 0.88 0.78 2bafA1 THR 56 H 0.00 0.37 0.17 -0.55 8.28 8.27 2bafA1 THR 56 HA 0.00 0.26 0.94 -0.75 4.39 4.84 2bafA1 THR 56 HB 0.00 -0.10 -0.03 -0.04 4.32 4.16 2bafA1 THR 56 HG23 0.00 0.03 -0.22 -0.04 1.22 0.99 2bafA1 LYS 57 H 0.00 0.26 -0.11 -0.55 8.42 8.02 2bafA1 LYS 57 HA 0.00 0.19 0.93 -0.75 4.32 4.68 2bafA1 LYS 57 HB2 0.00 -0.03 0.08 -0.04 1.87 1.88 2bafA1 LYS 57 HB3 0.00 0.03 0.02 -0.04 1.79 1.80 2bafA1 LYS 57 HG2 0.00 0.07 -0.34 -0.04 1.46 1.15 2bafA1 LYS 57 HG3 0.00 0.02 -0.10 -0.04 1.46 1.35 2bafA1 LYS 57 HD2 0.00 0.01 -0.06 -0.04 1.69 1.60 2bafA1 LYS 57 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 2bafA1 LYS 57 HE2 0.00 0.00 -0.04 -0.04 2.99 2.92 2bafA1 LYS 57 HE3 0.00 0.02 -0.06 -0.04 2.99 2.91 2bafA1 THR 58 H 0.00 0.26 0.10 -0.55 8.28 8.10 2bafA1 THR 58 HA 0.00 0.29 1.05 -0.75 4.39 4.97 2bafA1 THR 58 HB 0.00 0.03 -0.04 -0.04 4.32 4.26 2bafA1 THR 58 HG23 0.00 -0.02 -0.18 -0.04 1.22 0.98 2bafA1 VAL 59 H 0.00 0.46 0.19 -0.55 8.24 8.35 2bafA1 VAL 59 HA 0.00 0.14 0.89 -0.75 4.13 4.41 2bafA1 VAL 59 HB 0.00 0.03 0.03 -0.04 2.12 2.14 2bafA1 VAL 59 HG13 0.00 0.05 -0.26 -0.04 0.97 0.72 2bafA1 VAL 59 HG23 0.00 0.00 0.05 -0.04 0.95 0.96 2bafA1 THR 60 H 0.00 0.19 0.13 -0.55 8.28 8.05 2bafA1 THR 60 HA 0.00 0.13 0.87 -0.75 4.39 4.63 2bafA1 THR 60 HB 0.00 0.01 -0.05 -0.04 4.32 4.24 2bafA1 THR 60 HG23 0.00 -0.00 0.06 -0.04 1.22 1.24 2bafA1 ASN 61 H 0.00 0.24 0.01 -0.55 8.53 8.23 2bafA1 ASN 61 HA 0.00 0.20 0.89 -0.75 4.76 5.10 2bafA1 ASN 61 HB2 0.00 0.13 -0.02 -0.04 2.88 2.95 2bafA1 ASN 61 HB3 0.00 -0.17 0.06 -0.04 2.79 2.63 2bafA1 ASN 61 HD21 0.00 0.04 0.02 -0.04 7.03 7.06 2bafA1 ASN 61 HD22 0.00 0.03 0.05 -0.04 7.74 7.77 2bafA1 ALA 62 H 0.00 0.18 0.15 -0.55 8.40 8.19 2bafA1 ALA 62 HA 0.00 0.15 0.46 -0.75 4.34 4.19 2bafA1 ALA 62 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 2bafA1 ASP 63 H 0.00 0.08 -0.05 -0.55 8.40 7.89 2bafA1 ASP 63 HA -0.00 0.14 0.39 -0.75 4.63 4.41 2bafA1 ASP 63 HB2 -0.00 0.07 0.14 -0.04 2.71 2.88 2bafA1 ASP 63 HB3 0.00 0.01 0.11 -0.04 2.70 2.78 2bafA1 GLY 64 H 0.00 0.16 -1.34 -0.55 8.43 6.71 2bafA1 GLY 64 HA2 -0.00 0.05 0.21 -0.51 4.01 3.77 2bafA1 GLY 64 HA3 -0.00 0.13 0.55 -0.51 4.01 4.18 2bafA1 ARG 65 H 0.00 -0.07 -0.44 -0.55 8.46 7.40 2bafA1 ARG 65 HA 0.00 0.15 0.56 -0.75 4.34 4.30 2bafA1 ARG 65 HB2 0.00 0.03 -0.03 -0.04 1.90 1.86 2bafA1 ARG 65 HB3 0.00 -0.09 0.11 -0.04 1.80 1.78 2bafA1 ARG 65 HG2 0.00 -0.01 -0.21 -0.04 1.67 1.41 2bafA1 ARG 65 HG3 0.00 0.05 -0.05 -0.04 1.67 1.63 2bafA1 ARG 65 HD2 0.00 -0.04 -0.03 -0.04 3.22 3.11 2bafA1 ARG 65 HD3 0.00 0.02 -0.05 -0.04 3.22 3.14 2bafA1 THR 66 H 0.00 0.34 0.15 -0.55 8.28 8.22 2bafA1 THR 66 HA 0.00 0.34 1.03 -0.75 4.39 5.01 2bafA1 THR 66 HB 0.00 0.03 0.03 -0.04 4.32 4.35 2bafA1 THR 66 HG23 0.00 -0.01 -0.32 -0.04 1.22 0.85 2bafA1 GLU 67 H 0.00 0.27 0.17 -0.55 8.60 8.50 2bafA1 GLU 67 HA 0.00 0.12 0.78 -0.75 4.29 4.45 2bafA1 GLU 67 HB2 0.00 -0.03 0.15 -0.04 2.09 2.17 2bafA1 GLU 67 HB3 0.00 0.04 -0.00 -0.04 1.99 1.99 2bafA1 GLU 67 HG2 0.00 0.04 -0.10 -0.04 2.34 2.24 2bafA1 GLU 67 HG3 0.00 -0.03 -0.09 -0.04 2.34 2.18 2bafA1 THR 68 H 0.00 0.22 0.18 -0.55 8.28 8.13 2bafA1 THR 68 HA 0.00 0.08 0.86 -0.75 4.39 4.58 2bafA1 THR 68 HB 0.00 -0.03 0.05 -0.04 4.32 4.30 2bafA1 THR 68 HG23 0.00 0.01 -0.09 -0.04 1.22 1.11 2bafA1 THR 69 H 0.00 0.54 0.17 -0.55 8.28 8.45 2bafA1 THR 69 HA 0.00 0.21 0.81 -0.75 4.39 4.65 2bafA1 THR 69 HB 0.00 0.01 0.20 -0.04 4.32 4.49 2bafA1 THR 69 HG23 0.00 0.05 -0.11 -0.04 1.22 1.11 2bafA1 LYS 70 H 0.00 0.08 -0.41 -0.55 8.42 7.54 2bafA1 LYS 70 HA 0.00 0.03 0.47 -0.75 4.32 4.06 2bafA1 LYS 70 HB2 0.00 0.04 0.12 -0.04 1.87 1.99 2bafA1 LYS 70 HB3 0.00 -0.03 0.05 -0.04 1.79 1.77 2bafA1 LYS 70 HG2 0.00 -0.09 -0.04 -0.04 1.46 1.29 2bafA1 LYS 70 HG3 -0.00 0.05 -0.00 -0.04 1.46 1.47 2bafA1 LYS 70 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.65 2bafA1 LYS 70 HD3 -0.00 0.00 -0.00 -0.04 1.68 1.64 2bafA1 LYS 70 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 2bafA1 LYS 70 HE3 -0.00 0.02 0.03 -0.04 2.99 3.00 2bafA1 GLU 71 H 0.00 0.87 0.55 -0.55 8.60 9.47 2bafA1 GLU 71 HA 0.00 0.09 0.78 -0.75 4.29 4.40 2bafA1 GLU 71 HB2 0.00 0.09 0.13 -0.04 2.09 2.27 2bafA1 GLU 71 HB3 0.00 -0.04 0.05 -0.04 1.99 1.96 2bafA1 GLU 71 HG2 0.00 -0.10 -0.33 -0.04 2.34 1.87 2bafA1 GLU 71 HG3 0.00 -0.03 -0.01 -0.04 2.34 2.26 2bafA1 VAL 72 H 0.00 0.19 0.18 -0.55 8.24 8.06 2bafA1 VAL 72 HA 0.00 0.07 0.98 -0.75 4.13 4.42 2bafA1 VAL 72 HB 0.00 0.03 -0.10 -0.04 2.12 2.01 2bafA1 VAL 72 HG13 -0.00 -0.02 0.07 -0.04 0.97 0.98 2bafA1 VAL 72 HG23 0.00 -0.01 -0.14 -0.04 0.95 0.76 2bafA1 VAL 73 H 0.00 0.44 0.42 -0.55 8.24 8.55 2bafA1 VAL 73 HA 0.00 0.05 1.00 -0.75 4.13 4.43 2bafA1 VAL 73 HB 0.00 0.10 0.18 -0.04 2.12 2.36 2bafA1 VAL 73 HG13 0.01 0.04 -0.03 -0.04 0.97 0.95 2bafA1 VAL 73 HG23 0.00 -0.02 -0.11 -0.04 0.95 0.79 2bafA1 LYS 74 H 0.01 0.09 0.17 -0.55 8.42 8.14 2bafA1 LYS 74 HA 0.00 0.01 0.36 -0.75 4.32 3.94 2bafA1 LYS 74 HB2 0.02 0.07 0.13 -0.04 1.87 2.04 2bafA1 LYS 74 HB3 0.01 -0.14 0.20 -0.04 1.79 1.83 2bafA1 LYS 74 HG2 0.01 0.00 0.09 -0.04 1.46 1.52 2bafA1 LYS 74 HG3 0.02 0.03 0.08 -0.04 1.46 1.55 2bafA1 LYS 74 HD2 0.01 -0.06 0.08 -0.04 1.69 1.68 2bafA1 LYS 74 HD3 0.01 0.03 0.02 -0.04 1.68 1.69 2bafA1 LYS 74 HE2 0.02 0.03 0.03 -0.04 2.99 3.02 2bafA1 LYS 74 HE3 0.02 -0.02 0.05 -0.04 2.99 3.00 2bafA1 SER 75 H 0.00 0.06 0.17 -0.55 8.46 8.14 2bafA1 SER 75 HA -0.01 0.04 0.43 -0.75 4.49 4.21 2bafA1 SER 75 HB2 -0.02 -0.31 0.20 -0.04 3.95 3.78 2bafA1 SER 75 HB3 -0.01 0.03 0.21 -0.04 3.93 4.11 2bafA1 GLU 76 H -0.01 0.01 0.19 -0.55 8.60 8.24 2bafA1 GLU 76 HA -0.00 0.25 0.63 -0.75 4.29 4.42 2bafA1 GLU 76 HB2 -0.01 0.08 0.08 -0.04 2.09 2.20 2bafA1 GLU 76 HB3 -0.01 -0.13 0.11 -0.04 1.99 1.92 2bafA1 GLU 76 HG2 -0.00 -0.00 -0.03 -0.04 2.34 2.27 2bafA1 GLU 76 HG3 -0.01 0.02 -0.09 -0.04 2.34 2.23 2bafA1 ASP 77 H -0.02 -0.21 0.11 -0.55 8.40 7.73 2bafA1 ASP 77 HA -0.03 0.24 0.47 -0.75 4.63 4.55 2bafA1 ASP 77 HB2 -0.02 -0.07 -0.09 -0.04 2.71 2.49 2bafA1 ASP 77 HB3 -0.03 0.05 0.12 -0.04 2.70 2.80 2bafA1 GLY 78 H -0.04 -0.07 0.03 -0.55 8.43 7.81 2bafA1 GLY 78 HA2 -0.06 -0.25 0.21 -0.51 4.01 3.40 2bafA1 GLY 78 HA3 -0.11 0.28 0.24 -0.51 4.01 3.91 2bafA1 SER 79 H -0.04 -0.09 -0.08 -0.55 8.46 7.71 2bafA1 SER 79 HA -0.03 0.20 0.38 -0.75 4.49 4.28 2bafA1 SER 79 HB2 -0.02 -0.07 0.09 -0.04 3.95 3.90 2bafA1 SER 79 HB3 -0.02 0.09 0.00 -0.04 3.93 3.97 2bafA1 ASP 80 H -0.03 -0.08 -0.11 -0.55 8.40 7.63 2bafA1 ASP 80 HA -0.03 0.20 0.45 -0.75 4.63 4.51 2bafA1 ASP 80 HB2 -0.02 -0.06 -0.01 -0.04 2.71 2.58 2bafA1 ASP 80 HB3 -0.02 0.03 0.19 -0.04 2.70 2.85 2bafA1 CYS 81 H -0.04 -0.01 -0.20 -0.55 8.50 7.70 2bafA1 CYS 81 HA -0.02 0.26 0.70 -0.75 4.58 4.77 2bafA1 CYS 81 HB2 -0.02 -0.22 0.02 -0.04 2.97 2.71 2bafA1 CYS 81 HB3 -0.02 0.08 -0.01 -0.04 2.97 2.99 2bafA1 GLY 82 H -0.03 -0.03 0.10 -0.55 8.43 7.92 2bafA1 GLY 82 HA2 -0.02 0.22 0.46 -0.51 4.01 4.16 2bafA1 GLY 82 HA3 -0.03 -0.06 0.40 -0.51 4.01 3.81 2bafA1 ASP 83 H -0.05 0.44 -1.02 -0.55 8.40 7.22 2bafA1 ASP 83 HA -0.18 0.07 0.33 -0.75 4.63 4.09 2bafA1 ASP 83 HB2 -0.04 0.08 -0.07 -0.04 2.71 2.64 2bafA1 ASP 83 HB3 -0.06 -0.06 0.07 -0.04 2.70 2.60 2bafA1 ALA 84 H -0.13 0.09 0.09 -0.55 8.40 7.90 2bafA1 ALA 84 HA 0.13 -0.02 0.33 -0.75 4.34 4.03 2bafA1 ALA 84 HB3 0.04 0.05 0.02 -0.04 1.41 1.47 2bafA1 ASP 85 H -0.16 -0.02 -0.08 -0.55 8.40 7.59 2bafA1 ASP 85 HA 0.12 0.08 0.40 -0.75 4.63 4.48 2bafA1 ASP 85 HB2 0.00 0.28 -0.31 -0.04 2.71 2.63 2bafA1 ASP 85 HB3 -0.08 -0.05 -0.13 -0.04 2.70 2.40 2bafA1 PHE 86 H -0.42 0.13 0.03 -0.55 8.34 7.52 2bafA1 PHE 86 HA -0.04 0.03 0.37 -0.75 4.62 4.23 2bafA1 PHE 86 HB2 -0.03 0.12 -0.01 -0.04 3.15 3.20 2bafA1 PHE 86 HB3 -0.06 0.04 0.09 -0.04 3.06 3.09 2bafA1 PHE 86 HD2 -0.01 0.04 -0.13 -0.04 7.28 7.13 2bafA1 PHE 86 HE2 -0.01 0.02 0.02 -0.04 7.38 7.37 2bafA1 PHE 86 HZ -0.00 0.02 0.02 -0.04 7.32 7.32 2bafA1 ASP 87 H 0.15 0.30 0.43 -0.55 8.40 8.73 2bafA1 ASP 87 HA -0.31 0.04 0.61 -0.75 4.63 4.22 2bafA1 ASP 87 HB2 -0.70 0.04 0.05 -0.04 2.71 2.06 2bafA1 ASP 87 HB3 -0.30 0.05 -0.14 -0.04 2.70 2.26 2bafA1 TRP 88 H -0.50 0.09 0.13 -0.55 7.97 7.14 2bafA1 TRP 88 HA 0.07 0.02 0.52 -0.75 4.62 4.47 2bafA1 TRP 88 HB2 -0.17 -0.00 0.02 -0.04 3.23 3.04 2bafA1 TRP 88 HB3 0.02 0.01 0.11 -0.04 3.23 3.33 2bafA1 TRP 88 HD1 -0.08 0.03 -0.21 -0.04 7.22 6.92 2bafA1 TRP 88 HE1 -0.02 0.01 0.00 -0.04 10.20 10.15 2bafA1 TRP 88 HE3 0.02 0.00 0.04 -0.04 7.59 7.62 2bafA1 TRP 88 HZ2 -0.01 0.00 0.02 -0.04 7.44 7.42 2bafA1 TRP 88 HZ3 0.01 0.02 0.02 -0.04 7.13 7.13 2bafA1 TRP 88 HH2 -0.00 0.01 0.02 -0.04 7.19 7.18 2bafA1 HIS 89 H 0.09 -0.07 0.24 -0.55 8.41 8.12 2bafA1 HIS 89 HA -0.04 0.05 0.49 -0.75 4.63 4.38 2bafA1 HIS 89 HB2 -0.09 0.14 -0.22 -0.04 3.26 3.04 2bafA1 HIS 89 HB3 -0.00 -0.03 -0.03 -0.04 3.20 3.09 2bafA1 HIS 89 HD2 -0.01 -0.04 -0.03 -0.04 6.97 6.85 2bafA1 HIS 89 HE1 0.03 -0.06 0.04 -0.04 7.75 7.71 2bafA1 HIS 90 H 0.32 -0.06 0.21 -0.55 8.41 8.34 2bafA1 HIS 90 HA -0.06 0.02 0.38 -0.75 4.63 4.22 2bafA1 HIS 90 HB2 -0.19 0.21 -0.10 -0.04 3.26 3.14 2bafA1 HIS 90 HB3 -0.16 -0.04 0.13 -0.04 3.20 3.08 2bafA1 HIS 90 HD2 -0.05 0.03 -0.07 -0.04 6.97 6.83 2bafA1 HIS 90 HE1 0.12 0.03 0.04 -0.04 7.75 7.89 2bafA1 THR 91 H -0.09 0.17 0.14 -0.55 8.28 7.96 2bafA1 THR 91 HA -0.14 0.08 0.57 -0.75 4.39 4.15 2bafA1 THR 91 HB -0.02 -0.04 -0.05 -0.04 4.32 4.17 2bafA1 THR 91 HG23 0.04 0.06 0.00 -0.04 1.22 1.28 2bafA1 PHE 92 H 0.19 0.10 0.11 -0.55 8.34 8.19 2bafA1 PHE 92 HA -0.00 0.08 0.45 -0.75 4.62 4.40 2bafA1 PHE 92 HB2 -0.00 -0.01 0.05 -0.04 3.15 3.15 2bafA1 PHE 92 HB3 0.00 -0.04 -0.02 -0.04 3.06 2.97 2bafA1 PHE 92 HD2 -0.01 0.00 0.04 -0.04 7.28 7.28 2bafA1 PHE 92 HE2 -0.01 0.02 -0.01 -0.04 7.38 7.34 2bafA1 PHE 92 HZ 0.00 0.01 -0.02 -0.04 7.32 7.27 2bafA1 PRO 93 HA 0.04 0.09 0.39 -0.51 4.44 4.46 2bafA1 PRO 93 HB2 0.05 0.05 0.10 -0.04 2.28 2.44 2bafA1 PRO 93 HB3 0.03 0.04 0.12 -0.04 2.02 2.16 2bafA1 PRO 93 HG2 0.09 0.01 0.09 -0.04 2.03 2.18 2bafA1 PRO 93 HG3 0.05 0.05 0.10 -0.04 2.03 2.19 2bafA1 PRO 93 HD2 0.25 0.04 0.18 -0.04 3.68 4.12 2bafA1 PRO 93 HD3 0.04 0.18 0.23 -0.04 3.65 4.05 2bafA1 SER 94 H 0.09 0.09 -0.11 -0.55 8.46 7.98 2bafA1 SER 94 HA 0.06 0.05 0.43 -0.75 4.49 4.28 2bafA1 SER 94 HB2 0.04 0.17 0.03 -0.04 3.95 4.15 2bafA1 SER 94 HB3 0.04 -0.11 -0.03 -0.04 3.93 3.79 2bafA1 ARG 95 H 0.04 0.09 0.04 -0.55 8.46 8.07 2bafA1 ARG 95 HA 0.02 0.02 0.41 -0.75 4.34 4.03 2bafA1 ARG 95 HB2 0.02 0.08 -0.02 -0.04 1.90 1.94 2bafA1 ARG 95 HB3 -0.00 -0.09 0.10 -0.04 1.80 1.76 2bafA1 ARG 95 HG2 -0.11 -0.01 0.01 -0.04 1.67 1.53 2bafA1 ARG 95 HG3 -0.06 -0.02 0.04 -0.04 1.67 1.59 2bafA1 ARG 95 HD2 -0.18 -0.00 0.00 -0.04 3.22 3.00 2bafA1 ARG 95 HD3 -0.42 0.00 -0.00 -0.04 3.22 2.76 2bafA1 GLY 96 H 0.03 0.02 0.08 -0.55 8.43 8.01 2bafA1 GLY 96 HA2 0.02 0.14 0.42 -0.51 4.01 4.08 2bafA1 GLY 96 HA3 0.02 -0.10 0.40 -0.51 4.01 3.82 2bafA1 ASN 97 H -0.00 0.03 0.02 -0.55 8.53 8.03 2bafA1 ASN 97 HA 0.04 0.07 0.39 -0.75 4.76 4.50 2bafA1 ASN 97 HB2 -0.02 0.06 0.01 -0.04 2.88 2.89 2bafA1 ASN 97 HB3 0.01 0.23 0.00 -0.04 2.79 3.00 2bafA1 ASN 97 HD21 -0.04 0.25 0.02 -0.04 7.03 7.22 2bafA1 ASN 97 HD22 -0.02 0.00 0.03 -0.04 7.74 7.71 2bafA1 LEU 98 H -0.05 0.05 0.13 -0.55 8.37 7.96 2bafA1 LEU 98 HA -0.07 0.00 0.35 -0.75 4.35 3.87 2bafA1 LEU 98 HB2 -0.09 -0.13 -0.21 -0.04 1.64 1.17 2bafA1 LEU 98 HB3 -0.22 0.29 0.18 -0.04 1.64 1.85 2bafA1 LEU 98 HG -0.09 -0.04 0.17 -0.04 1.64 1.63 2bafA1 LEU 98 HD13 -0.04 0.00 0.04 -0.04 0.93 0.89 2bafA1 LEU 98 HD23 -0.09 0.02 0.03 -0.04 0.89 0.81 2bafA1 ASP 99 H -0.16 0.04 0.15 -0.55 8.40 7.89 2bafA1 ASP 99 HA -0.11 0.10 0.57 -0.75 4.63 4.44 2bafA1 ASP 99 HB2 -0.09 -0.08 0.15 -0.04 2.71 2.65 2bafA1 ASP 99 HB3 -0.09 -0.01 0.09 -0.04 2.70 2.65 2bafA1 ASP 100 H -0.10 0.06 0.13 -0.55 8.40 7.93 2bafA1 ASP 100 HA -0.11 0.14 0.47 -0.75 4.63 4.38 2bafA1 ASP 100 HB2 -0.03 0.05 0.10 -0.04 2.71 2.79 2bafA1 ASP 100 HB3 0.08 -0.20 0.11 -0.04 2.70 2.65 2bafA1 PHE 101 H 0.21 0.12 0.20 -0.55 8.34 8.32 2bafA1 PHE 101 HA 0.06 0.16 0.46 -0.75 4.62 4.55 2bafA1 PHE 101 HB2 0.09 -0.09 0.12 -0.04 3.15 3.23 2bafA1 PHE 101 HB3 0.07 0.05 0.07 -0.04 3.06 3.20 2bafA1 PHE 101 HD2 0.03 -0.06 0.08 -0.04 7.28 7.29 2bafA1 PHE 101 HE2 -0.00 -0.01 -0.00 -0.04 7.38 7.32 2bafA1 PHE 101 HZ -0.01 -0.03 -0.05 -0.04 7.32 7.19 2bafA1 PHE 102 H 0.28 -0.32 -0.04 -0.55 8.34 7.71 2bafA1 PHE 102 HA 0.06 0.17 0.38 -0.75 4.62 4.48 2bafA1 PHE 102 HB2 0.08 0.18 -0.18 -0.04 3.15 3.19 2bafA1 PHE 102 HB3 0.07 -0.06 -0.13 -0.04 3.06 2.90 2bafA1 PHE 102 HD2 0.01 0.02 -0.08 -0.04 7.28 7.19 2bafA1 PHE 102 HE2 -0.01 -0.00 -0.02 -0.04 7.38 7.31 2bafA1 PHE 102 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.26 2bafA1 HIS 103 H 0.27 -0.21 0.12 -0.55 8.41 8.05 2bafA1 HIS 103 HA 0.03 0.14 0.35 -0.75 4.63 4.40 2bafA1 HIS 103 HB2 0.10 -0.00 0.12 -0.04 3.26 3.44 2bafA1 HIS 103 HB3 0.03 -0.12 0.04 -0.04 3.20 3.11 2bafA1 HIS 103 HD2 0.05 -0.00 0.00 -0.04 6.97 6.97 2bafA1 HIS 103 HE1 -0.01 0.05 -0.04 -0.04 7.75 7.71 2bafA1 ARG 104 H 0.04 -0.15 -0.39 -0.55 8.46 7.42 2bafA1 ARG 104 HA -0.04 -0.05 0.16 -0.75 4.34 3.65 2bafA1 ARG 104 HB2 -0.19 0.02 -0.27 -0.04 1.90 1.41 2bafA1 ARG 104 HB3 -0.10 0.22 0.07 -0.04 1.80 1.96 2bafA1 ARG 104 HG2 -0.10 -0.03 -0.03 -0.04 1.67 1.47 2bafA1 ARG 104 HG3 -0.06 0.05 -0.28 -0.04 1.67 1.34 2bafA1 ARG 104 HD2 -0.07 -0.06 -0.09 -0.04 3.22 2.96 2bafA1 ARG 104 HD3 -0.11 0.01 -0.07 -0.04 3.22 3.00 2bafA1 ASP 105 H -0.06 -0.08 -0.11 -0.55 8.40 7.60 2bafA1 ASP 105 HA -0.13 0.09 0.25 -0.75 4.63 4.09 2bafA1 ASP 105 HB2 -0.20 -0.01 0.09 -0.04 2.71 2.54 2bafA1 ASP 105 HB3 -0.09 -0.09 0.19 -0.04 2.70 2.66 2bafA1 LYS 106 H -0.06 0.02 0.04 -0.55 8.42 7.86 2bafA1 LYS 106 HA -0.05 0.03 0.54 -0.75 4.32 4.09 2bafA1 LYS 106 HB2 -0.04 -0.05 0.12 -0.04 1.87 1.85 2bafA1 LYS 106 HB3 -0.04 -0.03 0.16 -0.04 1.79 1.83 2bafA1 LYS 106 HG2 -0.05 0.30 -0.12 -0.04 1.46 1.55 2bafA1 LYS 106 HG3 -0.05 -0.04 0.04 -0.04 1.46 1.37 2bafA1 LYS 106 HD2 -0.02 -0.04 0.02 -0.04 1.69 1.61 2bafA1 LYS 106 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 2bafA1 LYS 106 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.92 2bafA1 LYS 106 HE3 0.01 -0.03 0.00 -0.04 2.99 2.93 2bafA1 ASP 107 H -0.08 0.08 0.18 -0.55 8.40 8.04 2bafA1 ASP 107 HA -0.08 0.09 0.35 -0.75 4.63 4.23 2bafA1 ASP 107 HB2 -0.09 0.11 0.13 -0.04 2.71 2.82 2bafA1 ASP 107 HB3 -0.16 -0.05 0.02 -0.04 2.70 2.48 2bafA1 ASP 108 H -0.14 0.26 0.12 -0.55 8.40 8.09 2bafA1 ASP 108 HA -0.29 0.08 0.53 -0.75 4.63 4.20 2bafA1 ASP 108 HB2 0.21 -0.14 0.07 -0.04 2.71 2.80 2bafA1 ASP 108 HB3 0.02 0.17 -0.22 -0.04 2.70 2.63 2bafA1 PHE 109 H -0.21 0.14 0.11 -0.55 8.34 7.83 2bafA1 PHE 109 HA -0.13 0.10 0.45 -0.75 4.62 4.29 2bafA1 PHE 109 HB2 -0.66 -0.01 0.08 -0.04 3.15 2.51 2bafA1 PHE 109 HB3 -0.29 0.02 0.06 -0.04 3.06 2.82 2bafA1 PHE 109 HD2 -0.13 0.00 0.05 -0.04 7.28 7.17 2bafA1 PHE 109 HE2 -0.04 0.02 -0.00 -0.04 7.38 7.32 2bafA1 PHE 109 HZ -0.04 0.02 -0.02 -0.04 7.32 7.25 2bafA1 PHE 110 H -0.05 -0.00 -0.14 -0.55 8.34 7.60 2bafA1 PHE 110 HA 0.04 0.01 0.40 -0.75 4.62 4.33 2bafA1 PHE 110 HB2 0.02 -0.01 0.15 -0.04 3.15 3.26 2bafA1 PHE 110 HB3 0.01 0.06 0.06 -0.04 3.06 3.15 2bafA1 PHE 110 HD2 0.05 0.01 0.03 -0.04 7.28 7.33 2bafA1 PHE 110 HE2 0.06 0.01 0.01 -0.04 7.38 7.42 2bafA1 PHE 110 HZ 0.02 0.01 0.01 -0.04 7.32 7.32 2bafA1 THR 111 H 0.04 0.16 0.27 -0.55 8.28 8.21 2bafA1 THR 111 HA 0.01 0.11 0.40 -0.75 4.39 4.16 2bafA1 THR 111 HB -0.01 -0.17 0.23 -0.04 4.32 4.34 2bafA1 THR 111 HG23 -0.01 0.07 0.10 -0.04 1.22 1.34 2bafA1 ARG 112 H -0.01 0.09 0.14 -0.55 8.46 8.13 2bafA1 ARG 112 HA -0.01 0.10 0.49 -0.75 4.34 4.16 2bafA1 ARG 112 HB2 -0.02 -0.03 0.14 -0.04 1.90 1.94 2bafA1 ARG 112 HB3 -0.03 0.02 -0.03 -0.04 1.80 1.72 2bafA1 ARG 112 HG2 -0.01 0.05 0.01 -0.04 1.67 1.68 2bafA1 ARG 112 HG3 -0.01 -0.03 0.08 -0.04 1.67 1.67 2bafA1 ARG 112 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.17 2bafA1 ARG 112 HD3 0.01 0.02 0.00 -0.04 3.22 3.21 2bafA1 SER 113 H -0.05 0.16 0.09 -0.55 8.46 8.12 2bafA1 SER 113 HA -0.10 0.11 0.41 -0.75 4.49 4.16 2bafA1 SER 113 HB2 -0.14 -0.02 0.20 -0.04 3.95 3.94 2bafA1 SER 113 HB3 -0.19 0.01 0.09 -0.04 3.93 3.80 2bafA1 SER 114 H -0.11 0.60 0.05 -0.55 8.46 8.46 2bafA1 SER 114 HA -0.16 0.05 0.46 -0.75 4.49 4.08 2bafA1 SER 114 HB2 -0.06 0.02 0.05 -0.04 3.95 3.92 2bafA1 SER 114 HB3 -0.08 0.00 0.19 -0.04 3.93 4.01 2bafA1 HIS 115 H -0.23 0.18 0.16 -0.55 8.41 7.98 2bafA1 HIS 115 HA -0.18 0.08 0.41 -0.75 4.63 4.18 2bafA1 HIS 115 HB2 -0.11 -0.04 0.19 -0.04 3.26 3.27 2bafA1 HIS 115 HB3 -0.18 0.03 0.23 -0.04 3.20 3.24 2bafA1 HIS 115 HD2 -0.02 -0.03 0.08 -0.04 6.97 6.95 2bafA1 HIS 115 HE1 -0.02 -0.03 -0.00 -0.04 7.75 7.65 2bafA1 GLU 116 H -0.18 0.64 -0.65 -0.55 8.60 7.86 2bafA1 GLU 116 HA -0.26 0.08 0.31 -0.75 4.29 3.66 2bafA1 GLU 116 HB2 0.00 -0.10 0.14 -0.04 2.09 2.10 2bafA1 GLU 116 HB3 -0.06 0.00 0.04 -0.04 1.99 1.94 2bafA1 GLU 116 HG2 -0.12 0.22 0.06 -0.04 2.34 2.46 2bafA1 GLU 116 HG3 -0.07 -0.18 -0.08 -0.04 2.34 1.97 2bafA1 PHE 117 H 0.07 0.13 -0.01 -0.55 8.34 7.97 2bafA1 PHE 117 HA 0.03 0.13 0.65 -0.75 4.62 4.68 2bafA1 PHE 117 HB2 0.02 0.00 0.16 -0.04 3.15 3.28 2bafA1 PHE 117 HB3 0.02 -0.01 0.15 -0.04 3.06 3.18 2bafA1 PHE 117 HD2 0.02 -0.09 -0.05 -0.04 7.28 7.12 2bafA1 PHE 117 HE2 0.02 -0.07 -0.00 -0.04 7.38 7.29 2bafA1 PHE 117 HZ 0.02 -0.06 0.03 -0.04 7.32 7.27 2bafA1 ASP 118 H 0.02 0.18 -0.00 -0.55 8.40 8.05 2bafA1 ASP 118 HA 0.06 0.13 0.48 -0.75 4.63 4.54 2bafA1 ASP 118 HB2 0.02 -0.01 0.03 -0.04 2.71 2.71 2bafA1 ASP 118 HB3 0.02 0.02 0.15 -0.04 2.70 2.85 2bafA1 GLY 119 H 0.11 -0.10 -0.85 -0.55 8.43 7.04 2bafA1 GLY 119 HA2 0.05 -0.02 0.38 -0.51 4.01 3.90 2bafA1 GLY 119 HA3 0.07 0.03 0.24 -0.51 4.01 3.85 2bafA1 ARG 120 H 0.03 -0.19 0.25 -0.55 8.46 8.00 2bafA1 ARG 120 HA 0.03 0.11 0.43 -0.75 4.34 4.15 2bafA1 ARG 120 HB2 0.02 -0.06 0.04 -0.04 1.90 1.87 2bafA1 ARG 120 HB3 0.03 0.21 -0.05 -0.04 1.80 1.94 2bafA1 ARG 120 HG2 0.03 0.12 -0.19 -0.04 1.67 1.59 2bafA1 ARG 120 HG3 0.02 -0.07 -0.09 -0.04 1.67 1.48 2bafA1 ARG 120 HD2 0.02 -0.03 -0.04 -0.04 3.22 3.13 2bafA1 ARG 120 HD3 0.02 -0.05 -0.07 -0.04 3.22 3.08 2bafA1 THR 121 H 0.02 -0.20 0.23 -0.55 8.28 7.78 2bafA1 THR 121 HA 0.02 0.09 0.52 -0.75 4.39 4.27 2bafA1 THR 121 HB 0.02 -0.00 0.11 -0.04 4.32 4.40 2bafA1 THR 121 HG23 0.01 -0.01 0.02 -0.04 1.22 1.20 2bafA1 GLY 122 H 0.01 0.09 0.04 -0.55 8.43 8.02 2bafA1 GLY 122 HA2 -0.00 0.10 0.47 -0.51 4.01 4.07 2bafA1 GLY 122 HA3 -0.01 0.07 0.30 -0.51 4.01 3.86 2bafA1 LEU 123 H -0.01 0.06 0.05 -0.55 8.37 7.93 2bafA1 LEU 123 HA -0.04 -0.04 0.41 -0.75 4.35 3.93 2bafA1 LEU 123 HB2 -0.02 -0.02 0.10 -0.04 1.64 1.67 2bafA1 LEU 123 HB3 -0.03 0.14 -0.01 -0.04 1.64 1.70 2bafA1 LEU 123 HG 0.02 0.00 0.07 -0.04 1.64 1.70 2bafA1 LEU 123 HD13 0.01 -0.03 0.05 -0.04 0.93 0.92 2bafA1 LEU 123 HD23 0.02 0.01 0.02 -0.04 0.89 0.90 2bafA1 ALA 124 H -0.19 -0.00 0.17 -0.55 8.40 7.83 2bafA1 ALA 124 HA -0.11 0.20 0.64 -0.75 4.34 4.32 2bafA1 ALA 124 HB3 -0.27 -0.03 0.02 -0.04 1.41 1.08 2bafA1 PRO 125 HA -0.06 0.09 0.37 -0.51 4.44 4.33 2bafA1 PRO 125 HB2 -0.05 0.04 0.02 -0.04 2.28 2.25 2bafA1 PRO 125 HB3 -0.04 0.04 0.10 -0.04 2.02 2.08 2bafA1 PRO 125 HG2 -0.06 0.03 0.12 -0.04 2.03 2.09 2bafA1 PRO 125 HG3 -0.05 0.06 0.10 -0.04 2.03 2.11 2bafA1 PRO 125 HD2 -0.11 0.08 0.21 -0.04 3.68 3.82 2bafA1 PRO 125 HD3 -0.07 0.20 0.20 -0.04 3.65 3.94 2bafA1 GLU 126 H -0.14 0.17 -0.10 -0.55 8.60 7.99 2bafA1 GLU 126 HA -0.09 0.08 0.45 -0.75 4.29 3.98 2bafA1 GLU 126 HB2 -0.01 0.17 -0.22 -0.04 2.09 2.00 2bafA1 GLU 126 HB3 -0.01 -0.04 -0.11 -0.04 1.99 1.79 2bafA1 GLU 126 HG2 0.07 0.02 -0.33 -0.04 2.34 2.06 2bafA1 GLU 126 HG3 0.08 -0.01 0.05 -0.04 2.34 2.42 2bafA1 PHE 127 H 0.12 0.16 0.05 -0.55 8.34 8.11 2bafA1 PHE 127 HA 0.00 0.07 0.39 -0.75 4.62 4.32 2bafA1 PHE 127 HB2 0.00 -0.06 0.22 -0.04 3.15 3.26 2bafA1 PHE 127 HB3 0.00 0.00 0.05 -0.04 3.06 3.07 2bafA1 PHE 127 HD2 0.00 0.00 0.06 -0.04 7.28 7.30 2bafA1 PHE 127 HE2 0.00 0.04 0.01 -0.04 7.38 7.40 2bafA1 PHE 127 HZ 0.00 0.02 0.01 -0.04 7.32 7.32 2bafA1 ALA 128 H 0.02 0.22 0.28 -0.55 8.40 8.38 2bafA1 ALA 128 HA 0.05 0.07 0.46 -0.75 4.34 4.16 2bafA1 ALA 128 HB3 0.01 0.01 0.16 -0.04 1.41 1.56 2bafA1 ALA 129 H 0.07 0.30 -0.05 -0.55 8.40 8.17 2bafA1 ALA 129 HA 0.03 0.13 0.45 -0.75 4.34 4.20 2bafA1 ALA 129 HB3 0.06 0.01 -0.06 -0.04 1.41 1.37 2bafA1 LEU 130 H 0.04 0.10 0.07 -0.55 8.37 8.03 2bafA1 LEU 130 HA 0.01 0.14 0.43 -0.75 4.35 4.18 2bafA1 LEU 130 HB2 -0.01 -0.07 0.24 -0.04 1.64 1.76 2bafA1 LEU 130 HB3 -0.01 -0.06 0.10 -0.04 1.64 1.62 2bafA1 LEU 130 HG -0.01 0.07 0.06 -0.04 1.64 1.71 2bafA1 LEU 130 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 2bafA1 LEU 130 HD23 -0.04 0.01 0.04 -0.04 0.89 0.86 2bafA1 GLY 131 H 0.03 0.08 0.09 -0.55 8.43 8.09 2bafA1 GLY 131 HA2 0.04 -0.01 0.33 -0.51 4.01 3.85 2bafA1 GLY 131 HA3 0.03 0.20 0.40 -0.51 4.01 4.13 2bafA1 GLU 132 H 0.00 -0.02 -0.25 -0.55 8.60 7.78 2bafA1 GLU 132 HA 0.01 0.13 0.36 -0.75 4.29 4.03 2bafA1 GLU 132 HB2 -0.00 0.02 0.14 -0.04 2.09 2.21 2bafA1 GLU 132 HB3 -0.00 0.01 0.05 -0.04 1.99 2.01 2bafA1 GLU 132 HG2 -0.02 -0.16 0.03 -0.04 2.34 2.16 2bafA1 GLU 132 HG3 -0.01 0.05 -0.24 -0.04 2.34 2.10 2bafA1 SER 133 H 0.01 -0.18 -1.08 -0.55 8.46 6.68 2bafA1 SER 133 HA 0.01 0.07 0.26 -0.75 4.49 4.08 2bafA1 SER 133 HB2 0.02 -0.03 0.17 -0.04 3.95 4.07 2bafA1 SER 133 HB3 0.02 -0.05 0.06 -0.04 3.93 3.92 2bafA1 GLY 134 H 0.02 0.08 0.08 -0.55 8.43 8.07 2bafA1 GLY 134 HA2 0.01 0.01 0.37 -0.51 4.01 3.90 2bafA1 GLY 134 HA3 0.01 0.10 0.51 -0.51 4.01 4.12 2bafA1 SER 135 H 0.01 0.20 0.22 -0.55 8.46 8.34 2bafA1 SER 135 HA 0.01 0.07 0.37 -0.75 4.49 4.18 2bafA1 SER 135 HB2 0.01 0.15 -0.07 -0.04 3.95 4.00 2bafA1 SER 135 HB3 0.01 -0.05 -0.08 -0.04 3.93 3.77 2bafA1 SER 136 H 0.01 0.37 0.15 -0.55 8.46 8.44 2bafA1 SER 136 HA 0.01 0.03 0.40 -0.75 4.49 4.18 2bafA1 SER 136 HB2 0.01 -0.05 0.17 -0.04 3.95 4.04 2bafA1 SER 136 HB3 0.01 -0.03 -0.09 -0.04 3.93 3.78 2bafA1 SER 137 H 0.02 0.21 0.01 -0.55 8.46 8.14 2bafA1 SER 137 HA 0.03 -0.02 0.55 -0.75 4.49 4.30 2bafA1 SER 137 HB2 0.02 -0.04 -0.15 -0.04 3.95 3.74 2bafA1 SER 137 HB3 0.03 -0.10 0.02 -0.04 3.93 3.84 2bafA1 SER 138 H 0.03 -0.17 0.23 -0.55 8.46 8.01 2bafA1 SER 138 HA 0.02 0.18 0.52 -0.75 4.49 4.45 2bafA1 SER 138 HB2 0.01 -0.06 -0.10 -0.04 3.95 3.76 2bafA1 SER 138 HB3 0.01 0.03 0.06 -0.04 3.93 4.00 2bafA1 LYS 139 H 0.04 -0.13 0.22 -0.55 8.42 7.99 2bafA1 LYS 139 HA 0.02 0.12 0.42 -0.75 4.32 4.12 2bafA1 LYS 139 HB2 0.09 -0.02 0.11 -0.04 1.87 2.01 2bafA1 LYS 139 HB3 0.05 0.01 0.08 -0.04 1.79 1.89 2bafA1 LYS 139 HG2 0.01 0.05 0.04 -0.04 1.46 1.53 2bafA1 LYS 139 HG3 0.03 -0.08 0.09 -0.04 1.46 1.46 2bafA1 LYS 139 HD2 0.03 0.04 0.02 -0.04 1.69 1.73 2bafA1 LYS 139 HD3 0.06 0.00 0.05 -0.04 1.68 1.75 2bafA1 LYS 139 HE2 0.05 -0.02 0.01 -0.04 2.99 2.99 2bafA1 LYS 139 HE3 -0.01 0.00 0.02 -0.04 2.99 2.96 2bafA1 THR 140 H 0.06 -0.08 -0.31 -0.55 8.28 7.40 2bafA1 THR 140 HA 0.14 -0.04 0.41 -0.75 4.39 4.15 2bafA1 THR 140 HB 0.13 -0.02 0.05 -0.04 4.32 4.44 2bafA1 THR 140 HG23 0.06 -0.01 -0.08 -0.04 1.22 1.14 2bafA1 SER 141 H -0.47 -0.01 0.09 -0.55 8.46 7.52 2bafA1 SER 141 HA -0.19 0.11 0.41 -0.75 4.49 4.06 2bafA1 SER 141 HB2 -0.10 -0.01 0.11 -0.04 3.95 3.91 2bafA1 SER 141 HB3 -0.07 0.29 0.03 -0.04 3.93 4.15 2bafA1 THR 142 H -0.16 0.20 0.15 -0.55 8.28 7.92 2bafA1 THR 142 HA -0.10 0.16 0.50 -0.75 4.39 4.20 2bafA1 THR 142 HB -0.05 -0.07 0.05 -0.04 4.32 4.21 2bafA1 THR 142 HG23 -0.00 0.01 0.00 -0.04 1.22 1.19 2bafA1 HIS 143 H -0.28 -0.08 -0.24 -0.55 8.41 7.26 2bafA1 HIS 143 HA 0.20 -0.03 0.33 -0.75 4.63 4.37 2bafA1 HIS 143 HB2 0.06 0.21 0.04 -0.04 3.26 3.53 2bafA1 HIS 143 HB3 0.09 -0.00 0.13 -0.04 3.20 3.38 2bafA1 HIS 143 HD2 0.09 -0.02 0.02 -0.04 6.97 7.01 2bafA1 HIS 143 HE1 0.02 -0.00 -0.02 -0.04 7.75 7.70 2bafA1 SER 144 H 0.06 -0.04 -0.05 -0.55 8.46 7.88 2bafA1 SER 144 HA 0.05 0.19 0.40 -0.75 4.49 4.38 2bafA1 SER 144 HB2 -0.01 0.01 0.08 -0.04 3.95 3.99 2bafA1 SER 144 HB3 -0.01 0.04 0.05 -0.04 3.93 3.97 2bafA1 LYS 145 H 0.03 0.15 0.10 -0.55 8.42 8.15 2bafA1 LYS 145 HA 0.11 0.17 0.43 -0.75 4.32 4.28 2bafA1 LYS 145 HB2 0.04 0.06 0.17 -0.04 1.87 2.10 2bafA1 LYS 145 HB3 0.04 0.02 0.12 -0.04 1.79 1.93 2bafA1 LYS 145 HG2 0.01 -0.10 0.03 -0.04 1.46 1.36 2bafA1 LYS 145 HG3 0.00 0.03 -0.10 -0.04 1.46 1.35 2bafA1 LYS 145 HD2 0.02 0.01 0.04 -0.04 1.69 1.71 2bafA1 LYS 145 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.63 2bafA1 LYS 145 HE2 0.02 0.03 0.04 -0.04 2.99 3.04 2bafA1 LYS 145 HE3 0.01 -0.01 0.01 -0.04 2.99 2.97 2bafA1 GLN 146 H -0.08 0.20 -1.22 -0.55 8.47 6.82 2bafA1 GLN 146 HA -0.12 0.05 0.30 -0.75 4.36 3.84 2bafA1 GLN 146 HB2 -0.22 -0.06 -0.00 -0.04 2.15 1.82 2bafA1 GLN 146 HB3 -0.67 -0.00 -0.01 -0.04 2.02 1.30 2bafA1 GLN 146 HG2 -0.26 -0.02 -0.04 -0.04 2.40 2.05 2bafA1 GLN 146 HG3 -0.25 0.01 -0.10 -0.04 2.39 2.02 2bafA1 GLN 146 HE21 -0.11 -0.03 -0.02 -0.04 6.97 6.77 2bafA1 GLN 146 HE22 -0.07 0.01 -0.02 -0.04 7.69 7.57 2bafA1 PHE 147 H -0.27 0.11 -0.20 -0.55 8.34 7.43 2bafA1 PHE 147 HA 0.01 -0.03 0.41 -0.75 4.62 4.25 2bafA1 PHE 147 HB2 0.01 0.02 0.02 -0.04 3.15 3.16 2bafA1 PHE 147 HB3 0.01 0.05 -0.00 -0.04 3.06 3.07 2bafA1 PHE 147 HD2 0.02 0.08 0.02 -0.04 7.28 7.36 2bafA1 PHE 147 HE2 0.05 -0.03 -0.01 -0.04 7.38 7.36 2bafA1 PHE 147 HZ 0.05 -0.05 -0.04 -0.04 7.32 7.25 2bafA1 VAL 148 H 0.10 0.04 0.21 -0.55 8.24 8.04 2bafA1 VAL 148 HA 0.05 0.11 0.45 -0.75 4.13 3.99 2bafA1 VAL 148 HB 0.04 -0.03 0.11 -0.04 2.12 2.21 2bafA1 VAL 148 HG13 0.02 -0.03 -0.03 -0.04 0.97 0.90 2bafA1 VAL 148 HG23 0.02 0.02 0.09 -0.04 0.95 1.03 2bafA1 SER 149 H 0.04 0.16 0.03 -0.55 8.46 8.14 2bafA1 SER 149 HA 0.03 0.00 0.50 -0.75 4.49 4.27 2bafA1 SER 149 HB2 0.05 0.16 -0.20 -0.04 3.95 3.93 2bafA1 SER 149 HB3 0.04 0.03 0.02 -0.04 3.93 3.97 2bafA1 SER 150 H 0.02 -0.12 0.16 -0.55 8.46 7.97 2bafA1 SER 150 HA 0.01 0.13 0.43 -0.75 4.49 4.30 2bafA1 SER 150 HB2 0.01 -0.02 0.11 -0.04 3.95 4.01 2bafA1 SER 150 HB3 0.02 0.23 -0.07 -0.04 3.93 4.06 2bafA1 SER 151 H 0.01 -0.14 0.15 -0.55 8.46 7.94 2bafA1 SER 151 HA 0.01 0.04 0.58 -0.75 4.49 4.37 2bafA1 SER 151 HB2 0.01 0.02 0.11 -0.04 3.95 4.05 2bafA1 SER 151 HB3 0.01 0.02 0.21 -0.04 3.93 4.12 2bafA1 THR 152 H 0.01 0.04 0.29 -0.55 8.28 8.07 2bafA1 THR 152 HA 0.00 0.12 0.44 -0.75 4.39 4.20 2bafA1 THR 152 HB 0.00 0.16 -0.08 -0.04 4.32 4.36 2bafA1 THR 152 HG23 0.01 -0.01 -0.31 -0.04 1.22 0.87 2bafA1 THR 153 H 0.00 0.18 0.22 -0.55 8.28 8.14 2bafA1 THR 153 HA 0.00 0.12 0.39 -0.75 4.39 4.14 2bafA1 THR 153 HB 0.00 0.05 0.07 -0.04 4.32 4.41 2bafA1 THR 153 HG23 0.00 0.02 0.12 -0.04 1.22 1.32 2bafA1 VAL 154 H 0.00 -0.09 -0.36 -0.55 8.24 7.25 2bafA1 VAL 154 HA 0.00 0.07 0.36 -0.75 4.13 3.81 2bafA1 VAL 154 HB 0.00 0.03 0.09 -0.04 2.12 2.21 2bafA1 VAL 154 HG13 0.00 -0.02 0.01 -0.04 0.97 0.92 2bafA1 VAL 154 HG23 0.00 -0.04 -0.20 -0.04 0.95 0.67 2bafA1 ASN 155 H 0.00 0.45 -0.93 -0.55 8.53 7.50 2bafA1 ASN 155 HA 0.00 -0.05 0.29 -0.75 4.76 4.25 2bafA1 ASN 155 HB2 0.00 -0.22 0.18 -0.04 2.88 2.81 2bafA1 ASN 155 HB3 0.00 -0.02 0.15 -0.04 2.79 2.88 2bafA1 ASN 155 HD21 0.00 -0.10 -0.01 -0.04 7.03 6.88 2bafA1 ASN 155 HD22 0.00 -0.06 -0.07 -0.04 7.74 7.57 2bafA1 ARG 156 H 0.00 0.02 0.10 -0.55 8.46 8.03 2bafA1 ARG 156 HA 0.00 -0.01 0.39 -0.75 4.34 3.98 2bafA1 ARG 156 HB2 0.00 -0.05 0.13 -0.04 1.90 1.95 2bafA1 ARG 156 HB3 0.00 0.03 0.02 -0.04 1.80 1.81 2bafA1 ARG 156 HG2 0.00 0.02 -0.00 -0.04 1.67 1.65 2bafA1 ARG 156 HG3 0.00 -0.01 0.07 -0.04 1.67 1.69 2bafA1 ARG 156 HD2 0.00 -0.01 0.07 -0.04 3.22 3.24 2bafA1 ARG 156 HD3 0.00 -0.02 0.04 -0.04 3.22 3.20 2bafA1 GLY 157 H 0.00 0.03 0.14 -0.55 8.43 8.05 2bafA1 GLY 157 HA2 0.00 0.11 0.36 -0.51 4.01 3.97 2bafA1 GLY 157 HA3 0.00 -0.06 0.25 -0.51 4.01 3.69 2bafA1 GLY 158 H 0.00 0.12 0.12 -0.55 8.43 8.13 2bafA1 GLY 158 HA2 0.00 0.14 0.41 -0.51 4.01 4.05 2bafA1 GLY 158 HA3 0.00 -0.02 0.33 -0.51 4.01 3.81 2bafA1 SER 159 H 0.00 -0.10 -0.77 -0.55 8.46 7.05 2bafA1 SER 159 HA 0.00 0.12 0.41 -0.75 4.49 4.27 2bafA1 SER 159 HB2 0.00 0.02 0.04 -0.04 3.95 3.97 2bafA1 SER 159 HB3 -0.00 0.18 -0.11 -0.04 3.93 3.96 2bafA1 ALA 160 H 0.00 0.24 0.09 -0.55 8.40 8.19 2bafA1 ALA 160 HA 0.01 0.04 0.48 -0.75 4.34 4.11 2bafA1 ALA 160 HB3 0.01 0.06 -0.05 -0.04 1.41 1.38 2bafA1 ILE 161 H 0.01 0.12 0.14 -0.55 8.25 7.97 2bafA1 ILE 161 HA 0.01 0.04 0.48 -0.75 4.18 3.95 2bafA1 ILE 161 HB 0.01 0.01 0.12 -0.04 1.89 1.99 2bafA1 ILE 161 HG12 0.03 -0.02 -0.17 -0.04 1.49 1.29 2bafA1 ILE 161 HG13 0.02 -0.03 0.05 -0.04 1.21 1.21 2bafA1 ILE 161 HG23 0.02 0.00 0.04 -0.04 0.93 0.95 2bafA1 ILE 161 HD13 0.02 0.01 0.00 -0.04 0.88 0.87 2bafA1 GLU 162 H 0.02 0.10 0.03 -0.55 8.60 8.20 2bafA1 GLU 162 HA 0.03 0.08 0.45 -0.75 4.29 4.09 2bafA1 GLU 162 HB2 0.01 0.17 -0.28 -0.04 2.09 1.95 2bafA1 GLU 162 HB3 0.01 -0.05 0.05 -0.04 1.99 1.96 2bafA1 GLU 162 HG2 0.02 -0.02 -0.25 -0.04 2.34 2.05 2bafA1 GLU 162 HG3 0.02 0.03 -0.02 -0.04 2.34 2.33 2bafA1 SER 163 H 0.06 0.14 0.05 -0.55 8.46 8.16 2bafA1 SER 163 HA 0.10 -0.04 0.46 -0.75 4.49 4.25 2bafA1 SER 163 HB2 0.11 -0.06 0.11 -0.04 3.95 4.06 2bafA1 SER 163 HB3 0.14 0.03 0.19 -0.04 3.93 4.24 2bafA1 LYS 164 H 0.01 0.09 0.28 -0.55 8.42 8.24 2bafA1 LYS 164 HA 0.04 0.07 0.43 -0.75 4.32 4.11 2bafA1 LYS 164 HB2 -0.17 -0.21 0.25 -0.04 1.87 1.71 2bafA1 LYS 164 HB3 -0.03 0.00 0.08 -0.04 1.79 1.81 2bafA1 LYS 164 HG2 -0.04 0.17 0.20 -0.04 1.46 1.76 2bafA1 LYS 164 HG3 -0.07 -0.04 0.09 -0.04 1.46 1.41 2bafA1 LYS 164 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 2bafA1 LYS 164 HD3 0.00 0.03 -0.06 -0.04 1.68 1.61 2bafA1 LYS 164 HE2 -0.02 -0.03 0.02 -0.04 2.99 2.92 2bafA1 LYS 164 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.92 2bafA1 HIS 165 H -0.15 -0.01 0.06 -0.55 8.41 7.77 2bafA1 HIS 165 HA 0.07 0.11 0.38 -0.75 4.63 4.43 2bafA1 HIS 165 HB2 0.04 -0.16 0.17 -0.04 3.26 3.28 2bafA1 HIS 165 HB3 0.03 0.03 0.12 -0.04 3.20 3.34 2bafA1 HIS 165 HD2 0.00 0.02 0.01 -0.04 6.97 6.96 2bafA1 HIS 165 HE1 -0.00 -0.00 -0.08 -0.04 7.75 7.62 2bafA1 PHE 166 H 0.09 0.05 0.03 -0.55 8.34 7.96 2bafA1 PHE 166 HA -0.12 0.11 0.24 -0.75 4.62 4.09 2bafA1 PHE 166 HB2 0.02 0.29 -0.24 -0.04 3.15 3.18 2bafA1 PHE 166 HB3 -0.01 -0.04 -0.08 -0.04 3.06 2.90 2bafA1 PHE 166 HD2 -0.01 0.03 0.03 -0.04 7.28 7.29 2bafA1 PHE 166 HE2 -0.01 -0.01 0.01 -0.04 7.38 7.32 2bafA1 PHE 166 HZ -0.01 -0.01 0.01 -0.04 7.32 7.26